• ChemBase ID: 104070
• Molecular Formular: C137H225N37O49
• Molecular Mass: 3174.4709
• Monoisotopic Mass: 3172.62518677
• SMILES: CC(C)CC(NC(=O)CNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(C)C)C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)N)CC(C)C)C)CCC(=O)O)CC(C)C)C)CC(C)C)CCC(=O)N)CC(C)C)CCC(=O)O)C)C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)N)CCC(=O)O)CC(=O)O)CC(C)C)CCC(=O)N)CCCNC(=N)N)CC(=O)O)CCC(=O)O)C
• InChI: InChI=1S/C137H225N37O49/c1-61(2)48-83(123(209)161-81(31-38-94(140)176)135(221)174-47-25-28-92(174)130(216)169-85(50-63(5)6)122(208)153-72(21)113(199)164-86(51-64(7)8)124(210)156-77(34-42-103(187)188)116(202)148-59-97(179)150-71(20)112(198)163-87(52-65(9)10)126(212)162-82(136(222)223)32-39-95(141)177)155-99(181)57-145-96(178)56-147-115(201)76(33-41-102(185)186)154-100(182)60-149-129(215)91-27-24-46-173(91)134(220)73(22)151-98(180)58-146-111(197)70(19)152-121(207)84(49-62(3)4)165-118(204)79(35-43-104(189)190)160-133(219)110(69(17)18)172-128(214)90(55-107(195)196)168-117(203)75(26-23-45-144-137(142)143)158-132(218)109(68(15)16)171-120(206)78(30-37-93(139)175)157-125(211)88(53-66(11)12)166-127(213)89(54-106(193)194)167-119(205)80(36-44-105(191)192)159-131(217)108(67(13)14)170-114(200)74(138)29-40-101(183)184/h61-92,108-110H,23-60,138H2,1-22H3,(H2,139,175)(H2,140,176)(H2,141,177)(H,145,178)(H,146,197)(H,147,201)(H,148,202)(H,149,215)(H,150,179)(H,151,180)(H,152,207)(H,153,208)(H,154,182)(H,155,181)(H,156,210)(H,157,211)(H,158,218)(H,159,217)(H,160,219)(H,161,209)(H,162,212)(H,163,198)(H,164,199)(H,165,204)(H,166,213)(H,167,205)(H,168,203)(H,169,216)(H,170,200)(H,171,206)(H,172,214)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,222,223)(H4,142,143,144)
• InChIKey: YNYDBXCGKFIALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: C-PEPTIDE

Database IDs

• PubChem SID: 162105851
• PubChem CID: 44134637

CALCULATED PROPERTIES

• Acid pKa: 2.7279902
• H Acceptors: 53
• H Donor: 43
• LogD (pH = 5.5): -28.468435
• LogD (pH = 7.4): -37.734993
• Log P: -18.275505
• Molar Refractivity: 778.6428 cm^3
• Polarizability: 301.93274 Å^3
• Polar Surface Area: 1371.01 Å^2
• Rotatable Bonds: 106
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02154500

H2N-Glu-Val-Glu-Asp-Leu-Gln-Val- Arg-Asp-Val-Glu-Leu-Ala-Gly-Ala- Pro-Gly-Glu-Gly-Gly-Leu-Gln-Pro- Leu-Ala-Leu-Glu-Gly-Ala-Leu-Gln-OH Source/Species: Dog

REFERENCES

• Kwok, S.C.M., et al., JBC, 258: 2361 (1983).